[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium

C22H33ClN3O2+ — CID 2314479

IUPAC[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium
SMILESCCOC(=O)C(NNc1ccccc1Cl)=[N+](C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H32ClN3O2/c1-2-28-22(27)21(25-24-20-16-10-9-15-19(20)23)26(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h9-10,15-18H,2-8,11-14H2,1H3,(H,24,27)/p+1
InChIKeyYJQCPHROWXUVCN-UHFFFAOYSA-O
MW406.98 g/mol
LogP4.90
Rot. Bonds5

About [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium

[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium (PubChem CID 2314479) has the molecular formula C22H33ClN3O2+ and a molecular weight of 406.98 g/mol. Its IUPAC name is [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium.

Molecular Properties

Compound Name[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium
PubChem CID2314479
Molecular FormulaC22H33ClN3O2+
Molecular Weight406.98 g/mol
Exact Mass406.23
IUPAC Name[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium
SMILESCCOC(=O)C(NNc1ccccc1Cl)=[N+](C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H32ClN3O2/c1-2-28-22(27)21(25-24-20-16-10-9-15-19(20)23)26(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h9-10,15-18H,2-8,11-14H2,1H3,(H,24,27)/p+1
InChIKeyYJQCPHROWXUVCN-UHFFFAOYSA-O
XLogP4.90
TPSA53.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dibenzyl-[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]azanium
CID 2311458
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]acetate
CID 7722061
[2-(2-chloroanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2495206
ethyl 1-(2-chloroanilino)-2,5-dimethylcyclohexane-1-carboxylate
CID 64754954
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
ethyl 1-(2-chloroanilino)-3-methoxycyclohexane-1-carboxylate
CID 106872998
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 3-(2-chlorophenyl)-2-(cyclohexyliminomethyl)-3-hydroxyprop-2-enoate
CID 136914906
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
N-(2-chlorophenyl)-2-cyclohexyloxyacetamide
CID 87000449
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium?
The IUPAC name of [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium (CID 2314479) is [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium.
What is the SMILES notation for [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium?
The canonical SMILES for [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium is CCOC(=O)C(NNc1ccccc1Cl)=[N+](C1CCCCC1)C1CCCCC1.
What is the InChIKey of [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium?
The InChIKey is YJQCPHROWXUVCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H32ClN3O2/c1-2-28-22(27)21(25-24-20-16-10-9-15-19(20)23)26(17-11-5-3-6-12-17)18-13-7-4-8-14-18/h9-10,15-18H,2-8,11-14H2,1H3,(H,24,27)/p+1.
What are the key properties of [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium?
[1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium has a molecular weight of 406.98 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-chlorophenyl)hydrazinyl]-2-ethoxy-2-oxoethylidene]-dicyclohexylazanium is sourced from PubChem (CID 2314479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).